(4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one

C15H22O4 — CID 101306745

IUPAC(4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCC(C)=CC[C@H]1C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1O
InChIInChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,17-18H,6-7H2,1-4H3/t10-,14+/m0/s1
InChIKeyQQVAPOXIKLJNTA-IINYFYTJSA-N
MW266.34 g/mol
LogP2.33
Rot. Bonds5

About (4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one

(4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one (PubChem CID 101306745) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
PubChem CID101306745
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCC(C)=CC[C@H]1C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1O
InChIInChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,17-18H,6-7H2,1-4H3/t10-,14+/m0/s1
InChIKeyQQVAPOXIKLJNTA-IINYFYTJSA-N
XLogP2.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one (CID 101306745) is (4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one is CC(C)=CC[C@H]1C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1O.
What is the InChIKey of (4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The InChIKey is QQVAPOXIKLJNTA-IINYFYTJSA-N. The full InChI is InChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,17-18H,6-7H2,1-4H3/t10-,14+/m0/s1.
What are the key properties of (4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
(4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one has a molecular weight of 266.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one is sourced from PubChem (CID 101306745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).